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Fe5Si3_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFe5Si3
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9985
Chi20.0242
Rwp/Wr3.7775
Statusaccepted
Valid Structures22
Candidates105
Total Time17m 43.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs64
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
34 1 72 1456.1 0.0013 239 16 1.355 6.702 18.740 11.594 35 1 72 1456.1 0.0013 227 17 1.359 18.740 11.594 6.702 36 1 72 1456.1 0.0014 243 15 1.361 23.187 9.370 6.702 37 1 72 1456.1 0.0013 257 15 1.362 9.370 6.702 23.187 38 1 72 1456.1 0.0013 260 15 1.370 6.702 9.370 23.187 39 1 72 1456.1 0.0013 234 17 1.380 11.594 18.740 6.702 40 1 64 1456.1 0.0018 333 9 1.383 6.702 18.740 11.594 41 1 72 1456.1 0.0014 257 15 1.400 9.370 23.187 6.702 42 1 72 1456.1 0.0014 243 17 1.444 23.187 6.702 9.370 43 1 72 1456.1 0.0014 260 17 1.494 6.702 23.187 9.370 44 1 64 1456.1 0.0019 306 11 1.497 9.370 6.702 23.187 45 1 64 1456.1 0.0019 333 11 1.561 6.702 9.370 23.187 46 1 64 1456.1 0.0019 375 11 1.657 6.702 23.187 9.370 47 1 64 1459.9 0.0016 357 14 1.673 9.370 23.248 6.702 48 4 12 313.0 0.0335 362 7 1.942 9.889 11.612 3.373 53.900 49 4 12 322.0 0.0432 320 7 2.052 6.861 11.624 4.133 77.660 50 4 12 317.1 0.0603 299 10 2.638 5.825 11.612 4.706 84.980 51 1 64 1391.8 0.0412 231 6 3.325 16.516 7.257 11.612 52 1 64 1391.8 0.0412 243 6 3.410 16.516 11.612 7.257 53 1 64 1391.8 0.0412 261 6 3.534 11.612 7.257 16.516 54 1 64 1391.8 0.0412 288 6 3.713 11.612 16.516 7.257 55 1 64 1391.8 0.0412 297 6 3.770 7.257 11.612 16.516 56 1 64 1391.8 0.0412 312 6 3.864 7.257 16.516 11.612 57 1 64 1250.5 0.0552 234 8 4.044 13.121 8.207 11.612 58 1 64 1250.5 0.0552 243 8 4.121 13.121 11.612 8.207 59 1 64 1250.5 0.0552 246 8 4.147 11.612 8.207 13.121 60 1 64 1250.5 0.0552 261 8 4.271 11.612 13.121 8.207 61 1 64 1250.5 0.0552 273 8 4.369 8.207 11.612 13.121 62 1 64 1250.5 0.0552 279 8 4.416 8.207 13.121 11.612 63 1 72 1306.0 0.0332 269 21 5.652 32.877 6.846 5.802 64 1 72 1306.0 0.0332 295 21 5.919 6.846 32.877 5.802 [Pair 1/64] vol=91.1 ų, spg=47, dims= 5.803 4.688 3.350: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']] [Pair 2/64] vol=91.1 ų, spg=47, dims= 4.688 5.803 3.350: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']] [Pair 3/64] vol=182.2 ų, spg=194, dims= 6.700 4.687: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=4, wyckoff=[['6h', '4f'], ['4f', '2a']] [Pair 4/64] vol=91.1 ų, spg=47, dims= 3.350 5.803 4.688: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']] [Pair 5/64] vol=91.1 ų, spg=47, dims= 5.803 3.350 4.688: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']] [Pair 6/64] vol=91.1 ų, spg=47, dims= 3.350 4.688 5.803: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']] ID 1-3: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.685, -6.651, 0.110, 0.049 ID 2-4: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.686, -6.651, 0.109, 0.095 ID 3-5: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.685, -6.651, 0.109, 0.089 ID 4-8: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.685, -6.651, 0.109, 0.089 ID 5-9: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.685, -6.651, 0.109, 0.089 [Pair 7/64] vol=91.1 ų, spg=47, dims= 4.688 3.350 5.803: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']] ID 6-3: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.687, -7.164, 0.034, 0.093 ID 7-4: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.687, -7.164, 0.033, 0.011 ID 8-5: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.687, -7.164, 0.033, 0.015 ID 9-8: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.687, -7.164, 0.034, 0.079 ID 10-9: * 8 5 47 Pmmm 6.62 2s 1h 1c 1a 2r 1f , vol=91.1 ų 0.687, -7.164, 0.033, 0.015 [Pair 8/64] vol=182.2 ų, spg=190, dims= 6.700 4.687: 1 WP choices. WP #1: spg=190, count=3, dof=3, n_wps=4, wyckoff=[['6h', '2d', '2b'], ['6g']] ID 11-2: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.912, -7.543, 0.003, 0.071 22.620, 0.947, 0.866, -7.8, 15.3s [best-energy-ok] ID 12-4: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.900, -7.542, 0.007, 0.095 22.513, 0.947, 0.858, -7.8, 6.4s [best-energy-ok] ID 13-5: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.915, -7.542, 0.002, 0.064 23.116, 0.944, 0.905, -8.0, 7.6s ID 14-7: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.905, -7.543, 0.005, 0.069 22.511, 0.947, 0.858, -7.8, 6.5s [best-energy-ok] ID 15-9: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.902, -7.542, 0.007, 0.081 22.517, 0.947, 0.859, -7.8, 6.2s ID 16-12: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.914, -7.543, 0.003, 0.095 22.509, 0.947, 0.858, -7.8, 6.2s [best-energy-ok] ID 17-14: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.915, -7.542, 0.002, 0.064 22.445, 0.947, 0.853, -7.7, 6.6s [best-energy-ok] ID 18-17: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.905, -7.542, 0.005, 0.090 23.120, 0.944, 0.905, -8.0, 6.9s ID 19-18: * 16 5 190 P-62c 6.62 6h 2d 2b 6g , vol=182.2 ų 0.905, -7.543, 0.006, 0.053 23.106, 0.944, 0.904, -8.0, 7.0s Metrics: Wr=22.4447, R2=0.9475, Chi2=0.8531, score=-7.7273, accepted=False, E=-7.5424, dE=0.0004 Final refinement results: Wr=22.4447, R2=0.9475, Chi2=0.8531 Best structure saved to 0510/cifs/Match_Fe5Si3_190.cif [Pair 9/64] vol=182.2 ų, spg=193, dims= 6.700 4.687: 2 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=3, wyckoff=[['6g', '4d'], ['6g']] ID 20-6: * 16 4 193 P63/mcm 6.62 6g 4d 6g , vol=182.2 ų 0.982, -7.689, 0.000, 0.040 3.777, 0.999, 0.024, -0.0, 2.5s [best-energy-ok] ID 21-9: * 16 4 193 P63/mcm 6.62 6g 4d 6g , vol=182.2 ų 0.767, -7.483, 0.052, 0.096 75.511, 0.405, 9.656, -31.5, 3.6s ID 22-12: * 16 4 193 P63/mcm 6.62 6g 4d 6g , vol=182.2 ų 0.981, -7.688, 0.000, 0.099 3.779, 0.999, 0.024, -0.0, 2.3s Metrics: Wr=3.7775, R2=0.9985, Chi2=0.0242, score=-0.0181, accepted=True, E=-7.6886, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7775, R2=0.9985, Chi2=0.0242 Best structure saved to 0510/cifs/Match_Fe5Si3_193.cif Accepted solution: spg=193, Wr=3.7775, R2=0.9985, Chi2=0.0242, score=-0.0181, E=-7.6886, dE=0.0000, Good fit found early: spg=193, R2=0.9985, Chi2=0.0242, dE_global=0.0000. Stopping search after pair 9/64 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 28.5s 2) Structure inference: 4m 15.4s Total: 17m 43.9s Best solution: spg=193, Wr=3.7775, R2=0.9985, Chi2=0.0242, score=-0.0181, E=-7.6886, dE=0.0000, Return best result in spg=193. Best inferred-SG score observed: -0.0181